1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 846792
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCCn1cncn1
• InChI: InChI=1S/C19H25FN4O/c20-18-7-2-1-6-17(18)10-9-16-5-3-11-23(13-16)19(25)8-4-12-24-15-21-14-22-24/h1-2,6-7,14-16H,3-5,8-13H2
• InChIKey: JUHFWCXOCSJZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.73939
• LogD (pH = 7.4): 2.7396321
• Log P: 2.7396352
• 摩尔折射率: 107.4171 cm^3
• 极化性: 36.18122 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.03
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7